Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design

One of the main challenges in drug discovery is predicting protein–ligand binding affinity. Recently, machine learning approaches have made substantial progress on this task. However, current methods of model evaluation are overly optimistic in measuring generalization to new targets, and there does not exist a standard data set of sufficient size to compare performance between models. We present a new data set for structure-based machine...